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159.10480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 102.3103 144.2728 158.7258 176.0139 222.7600 248.0666 313.8801 351.5873 401.1694 460.2330 499.0921 535.8467 561.5529 590.4387 675.3071 720.3692 766.7011 793.7369 811.5110 857.7517 889.9149 900.8092 923.9603 950.0269 963.0173 985.8348 1018.2036 1042.3953 1087.0886 1111.0650 1122.9348 1155.3859 1167.2020 1178.5652 1216.0442 1228.0767 1264.1997 1293.7870 1316.8748 1320.2527 1350.0103 1374.3675 1380.6545 1397.6955 1436.2111 1444.3699 1475.2902 1492.6738 1565.8267 1582.7479 1625.3762 1627.7404 1673.9575 1844.8653 1850.5663 2399.0929 3190.5624 3236.3008 3241.1650 3256.7019 3260.4194 3281.2078 3282.6727 3296.1639 3297.3097 3314.1275 3663.5744 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0.2473 0.9065 0.1415 20.3591 27.8925 4.6764 9.4797 3.3581 1.6322 6.1610 1.2247 1.2380 6.9676 2.2048 2.1496 52.3146 13.0902 45.4787 2.6758 23.5844 5.1079 40.4086 6.2868 57.3729 66.1678 3.1923 6.9198 28.6737 17.0025 6.4016 6.0341 2.4545 0.2894 1.6163 9.9412 1.1214 3.4381 1.5798 4.8539 3.3320 3.6331 5.6588 1.5021 4.3496 2.6762 1.7980 4.5150 1.8173 14.7895 5.6604 5.2634 1.9188 52.2311 3.9191 13.7160 36.2674 27.5291 55.5550 46.6822 36.0613 34.6367 65.6296 48.2809 18.6500 42.6644 81.7351 0.7410 0.5525 4.9457 9.0873 1.0696 0.0256 1.2812 1.4410 1.3047 2.1795 2.9371 2.2007 5.7941 10.7701 2.9378 4.8308 6.6596 3.4502 9.5098 8.5755 2.5425 3.5878 2.0645 4.1323 9.2383 5.3674 4.2618 6.5920 2.7075 1.4637 3.6747 21.4234 3.6214 2.2313 7.7512 10.4436 3.3353 4.7608 12.1401 4.4316 5.3823 3.6065 4.8286 1.0194 2.9161 1.3689 7.8039 4.1421 1.9431 12.4972 12.5982 3.6497 25.8297 26.9061 11.1916 23.2053 112.7470 494.2603 148.6340 97.9098 100.5860 90.1341 48.2926 70.7365 107.8936 96.7485 50.8776 167.4554 21.9588 100.2123 48.5199 0.7460 0.7356 0.7341 0.6959 0.6853 0.7424 0.7187 0.6811 0.4431 0.6019 0.4792 0.2710 0.6665 0.6025 0.5261 0.6343 0.7088 0.4973 0.7493 0.3574 0.6846 0.7253 0.0886 0.7015 0.4636 0.2478 0.6164 0.4255 0.2402 0.1449 0.6815 0.6690 0.5792 0.6188 0.7089 0.6660 0.1850 0.5557 0.7500 0.6594 0.3190 0.7455 0.7260 0.5009 0.1875 0.5999 0.4718 0.6406 0.7080 0.6978 0.6355 0.6618 0.7049 0.4225 0.2414 0.3057 0.0615 0.7048 0.2799 0.4919 0.3377 0.6873 0.3419 0.3583 0.6906 0.1492 0.2255 0.1582 0.7468 0.8546 0.8477 0.8467 0.8207 0.8133 0.8521 0.8363 0.8103 0.6141 0.7515 0.6479 0.4265 0.7999 0.7520 0.6894 0.7762 0.8296 0.6642 0.8567 0.5266 0.8128 0.8408 0.1628 0.8246 0.6335 0.3972 0.7627 0.5970 0.3874 0.2532 0.8106 0.8017 0.7336 0.7645 0.8296 0.7995 0.3123 0.7144 0.8571 0.7947 0.4837 0.8542 0.8413 0.6674 0.3158 0.7499 0.6412 0.7810 0.8290 0.8220 0.7772 0.7965 0.8269 0.5941 0.3889 0.4683 0.1159 0.8269 0.4374 0.6594 0.5049 0.8147 0.5095 0.5275 0.8170 0.2596 0.3681 0.2731 0.8551 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1081.28035 2302.76536 2741.55151 0.99984 -0.01793 0.00278 0.01793 0.99984 -0.00050 -0.00277 0.00055 1.00000 1 0.08010 0.03761 0.03159 1.66908 0.78373 0.65829 147.20 207.58 228.37 253.24 320.50 356.91 451.60 505.86 577.19 662.17 718.08 770.96 807.95 849.51 971.62 1036.45 1103.11 1142.01 1167.58 1234.11 1280.39 1296.06 1329.37 1366.88 1385.57 1418.40 1464.97 1499.77 1564.08 1598.57 1615.65 1662.34 1679.34 1695.69 1749.62 1766.93 1818.90 1861.47 1894.69 1899.55 1942.36 1977.41 1986.45 2010.97 2066.39 2078.13 2122.61 2147.62 2252.88 2277.22 2338.55 2341.96 2408.45 2654.35 2662.55 3451.76 4590.51 4656.32 4663.31 4685.67 4691.02 4720.93 4723.03 4742.44 4744.09 4768.29 5271.07 5389.27 5516.01 0.229977 0.239699 0.240643 0.195201 -478.200508 -478.190786 -478.189841 -478.235284 1.524166D-04 MUNgauss RevisionA2.1 retrievium 28-Jul-2022 GDB_13 Smiles: CC1=C(C#C)C2C3CC2C1C3N RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 34.054950 22.553511 15.761134 22.961167 8 6 8 |36.858105| |12.740820|36.858105| |7.458258|14.297536|36.858105| |6.046188|7.675725|13.297613|36.858105| |4.763916|5.290008|7.265506|16.014856|36.858105| |5.045968|8.280615|12.593559|7.304820|5.164351|36.858105| |4.324902|6.315562|7.141727|5.027213|3.936109|12.023201|36.858105| |3.790404|5.278230|5.513528|4.039338|3.275504|8.932293|12.333054|36.858105| |5.014537|7.919790|7.874459|5.059044|3.874851|12.366284|9.335559|12.413413|36.858105| |7.167401|12.540184|8.315423|5.151498|3.903719|8.519402|8.184461|7.611612|12.245147|36.858105| |5.389286|7.755774|6.838079|4.723135|3.704194|7.831229|12.429459|7.971638|8.002563|12.046138|36.858105| |4.136506|5.082161|4.503867|3.480836|2.902152|5.092601|7.633782|6.521863|5.650157|7.301924|13.147141|53.358707| |17.598843|8.891129|6.970159|6.815592|5.656491|4.563564|3.818680|3.316957|4.237335|5.360725|4.424548|4.733403|0.500000| |17.526563|8.921051|5.814516|4.833119|3.991077|4.376461|3.775099|3.538744|4.715398|6.403674|4.583093|5.088695|0.300361|0.500000| |17.511943|8.912030|5.905595|4.951372|4.088008|4.410019|4.147160|3.568005|4.404750|6.495655|5.528322|6.059200|0.300699|0.302699|0.500000| |3.909706|4.119353|5.178569|8.481005|18.028221|4.058621|3.273938|2.793775|3.200844|3.211196|3.095652|3.430376|0.128944|0.094161|0.096259|0.500000| |4.074413|5.860542|8.595884|6.685689|5.128587|17.619763|8.493392|7.454439|8.484001|5.818437|5.571519|5.586705|0.107386|0.101252|0.099785|0.114867|0.500000| |3.661350|4.904166|5.673822|4.526242|3.730117|8.129809|17.634198|8.253675|6.179982|5.687601|8.516934|8.937224|0.093123|0.088912|0.099870|0.088316|0.197334|0.500000| |3.260612|4.355453|4.812280|3.774600|3.149375|7.688801|8.670556|17.574382|8.756949|5.511916|5.637321|6.613030|0.081918|0.085420|0.084544|0.075713|0.218535|0.199358|0.500000| |3.432944|4.476055|4.378814|3.355011|2.798838|6.039728|8.343144|17.586926|8.353204|6.573445|7.114959|9.796972|0.082871|0.091017|0.092438|0.067630|0.145431|0.181947|0.300574|0.500000| |4.633870|6.594329|6.443190|4.568527|3.623191|8.281966|6.157906|8.244023|17.595087|8.425646|5.597333|6.010969|0.111003|0.128943|0.110322|0.084594|0.194851|0.129057|0.199770|0.181808|0.500000| |6.650150|8.587606|5.841382|4.122100|3.294531|5.808777|5.867890|6.093244|8.384696|17.571976|8.431866|9.351156|0.135598|0.185607|0.176973|0.077573|0.123701|0.124534|0.128587|0.165622|0.198507|0.500000| |5.882721|7.791566|6.943340|5.108664|4.030176|6.672377|8.771971|5.656816|5.948268|8.647001|17.601076|12.727278|0.137147|0.130262|0.178466|0.093232|0.138497|0.206177|0.123839|0.141599|0.126151|0.184377|0.500000| |4.257713|4.844463|4.098750|3.256129|2.753118|4.293431|5.669021|4.997052|4.746137|6.508723|9.395943|25.892723|0.098277|0.107810|0.134088|0.067000|0.097707|0.139741|0.109075|0.151027|0.108462|0.187621|0.232545|0.500000| |3.735964|4.569516|4.076351|3.168452|2.664023|4.786183|6.842371|7.191925|5.822771|6.832795|9.275547|25.944498|0.087603|0.097541|0.108391|0.064733|0.110012|0.160678|0.146312|0.259365|0.129636|0.191980|0.182586|0.328894|0.500000| 478.159900 -2497.150780 918.010462 -68.472262 -1169.452680 691.022196 -478.430484 2.000566 4057000000000005 419A4BB3C3FFFFFF 413391A38BE82FA0 40CEA78000000000 4014000000000000 41330D1D00000000